ChemPager: Now expanded for even greener chemistry

Abstract

ChemPager is a freely available data analysis tool for analyzing, comparing and improving synthetic routes. Here, we present an expansion of this application that makes use of the functionality of the PMI Predictor, which the ACS Green Chemistry Institute Pharmaceutical Roundtable has recently published as a web application. This addition enables ChemPager to predict the cumulative process mass intensity of chemical routes, irrespective of their development status, by comparison with a set of reactions executed on large scale. The prediction of this core green chemistry metric aims to improve existing routes and help the decision-making process among route alternatives without the need for experimental data.